| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2069617
Max Phase: Preclinical
Molecular Formula: C29H36ClN5O4
Molecular Weight: 554.09
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NCCCNc1ccnc2cc(Cl)ccc12
Standard InChI: InChI=1S/C29H36ClN5O4/c1-19(2)16-26(35-29(38)39-18-21-8-5-4-6-9-21)28(37)34-20(3)27(36)33-14-7-13-31-24-12-15-32-25-17-22(30)10-11-23(24)25/h4-6,8-12,15,17,19-20,26H,7,13-14,16,18H2,1-3H3,(H,31,32)(H,33,36)(H,34,37)(H,35,38)/t20-,26-/m0/s1
Standard InChI Key: PXRYCASBAWTCMH-FNZWTVRRSA-N
Associated Targets(Human)
Cathepsin D 3201 Activities
Associated Targets(non-human)
Plasmepsin 2 774 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Plasmodium falciparum 966862 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 554.09 | Molecular Weight (Monoisotopic): 553.2456 | AlogP: 4.65 | #Rotatable Bonds: 13 |
| Polar Surface Area: 121.45 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.55 | CX Basic pKa: 7.31 | CX LogP: 3.81 | CX LogD: 3.57 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.23 | Np Likeness Score: -0.84 |
References
| 1. Vaiana N, Marzahn M, Parapini S, Liu P, Dell'Agli M, Pancotti A, Sangiovanni E, Basilico N, Bosisio E, Dunn BM, Taramelli D, Romeo S.. (2012) Antiplasmodial activities of 4-aminoquinoline-statine compounds., 22 (18): [PMID:22884991] [10.1016/j.bmcl.2012.07.069] |
Source
Source(1):